Crystallography Open Database

Information card for entry 7224119

Preview

Coordinates	7224119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H23 B F3 O2 P
Calculated formula	C15 H23 B F3 O2 P
SMILES	[P+](c1c([B](F)(F)F)cccc1)(C(C)C)(C(C)C)CCC(=O)O
Title of publication	Synthesis and in vivo stability studies of [18F]-zwitterionic phosphonium aryltrifluoroborate/indomethacin conjugates
Authors of publication	Gabbai, F. P.; Chansaenpak, Kantapat; Wang, Mengzhe; Liu, shuanglong; Wu, Zhanhong; Yuan, Hong; Conti, Peter; Li, Zibo
Journal of publication	RSC Adv.
Year of publication	2016
a	8.174 ± 0.008 Å
b	14.54 ± 0.013 Å
c	13.759 ± 0.013 Å
α	90°
β	92.568 ± 0.012°
γ	90°
Cell volume	1634 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175461 (current)	2016-02-03	cif/ Adding structures of 7224119 via cif-deposit CGI script.	7224119.cif